I was also looking for the same question. Thanks On 22-Jul-2017 2:33 PM, "stefano de gironcoli" <[email protected]> wrote:
> from the input description that you can find at > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html > i would say bc1 is probably what you want. > stefano > > esm_bc CHARACTER > Default: 'pbc' > See: assume_isolated > If assume_isolated = 'esm', determines the boundary > conditions used for either side of the slab. > > Currently available choices: > 'pbc' : > (default): regular periodic calculation (no ESM). > 'bc1' : > Vacuum-slab-vacuum (open boundary conditions). > > 'bc2' : > Metal-slab-metal (dual electrode configuration). > See also esm_efield. > 'bc3' : > Vacuum-slab-metal > > > On 22/07/2017 10:51, Rajesh wrote: > > Dear Stefano, > > Thank you for clarification. What boundary conditions are good for 2D > materials? pbd or bc1? > > Thank you. > > Rajesh > > On Sat, Jul 22, 2017 at 2:16 PM, stefano de gironcoli <[email protected]> > wrote: > >> Dear Rajesh, >> >> quantum espresso is a periodic code. PBC are the default. >> you'll find options to remove (or account for) interaction with periodic >> replicas. >> >> stefano >> >> >> >> On 22/07/2017 10:34, Rajesh wrote: >> >> Dear users >> >> How can I employ periodic boundary conditions in quamtum espresso? >> I dont find any option in pwgui for pbc. >> >> Thank you. >> >> Rajesh >> >> >> _______________________________________________ >> Pw_forum mailing >> [email protected]http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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